Information card for entry 4517153

Structure parameters

• Formula: C11 H14 O4
• Calculated formula: C11 H14 O4
• SMILES: C1(=O)O[C@@](CO1)(C)[C@@H]1CC=C(C(=O)C1)C
• Title of publication: Synthesis of Bio-Derived Cyclic Carbonates from Renewable Resources
• Authors of publication: de la Cruz-Martínez, Felipe; Martínez de Sarasa Buchaca, Marc; Martínez, Javier; Fernández-Baeza, Juan; Sánchez-Barba, Luis F.; Rodríguez-Diéguez, Antonio; Castro-Osma, José A.; Lara-Sánchez, Agustín
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2019
• a: 7.743 ± 0.005 Å
• b: 5.358 ± 0.005 Å
• c: 25.066 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1039.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No